Build a Weight of Evidence for Drug Candidate Molecules

Facilitated by Roman Affentranger and Indira Ghosh

In this workshop exercise we will take a look at how OpenTox can be used in a Drug Discovery application to prioritize drug candidates according to their predicted toxicities. For the exercise we assume that a number of active compounds have been identified, and we want to categorize these molecules according to their toxicity profile. Ideally, we would identify a subset of compounds that are non-toxic according to all the predictions we use, and these compounds could be candidates for further optimization.

The exercise is focused on antimalarial compounds taken from the Tres Cantos Antimalarial Compound Set (https://www.ebi.ac.uk/chemblntd). In the workshop we will cover the following activities:

Creation of an OpenTox dataset from a local file

Selection of models available in OpenTox through ToxPredict

Application of the selected models to the uploaded dataset

Obtaining simple statistics for the predictions obtained for the uploaded dataset

Adding the predicted values to a tabular view of the dataset and downloading the table

Additional steps I) Applying an individual model to a dataset

Additional steps II) Searching a dataset according to prediction values